| General Information | |
|---|---|
| ZINC ID | ZINC000036294595 |
| Molecular Weight (Da) | 382 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1C |
| Molecular Formula | C27N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.149 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 7.296 |
| Activity (Ki) in nM | 5.6234 |
| Polar Surface Area (PSA) | 22 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | + |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | + |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.197 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.22 |
| Ilogp | 4.38 |
| Xlogp3 | 7.01 |
| Wlogp | 7.04 |
| Mlogp | 4.5 |
| Silicos-it log p | 7.08 |
| Consensus log p | 6 |
| Esol log s | -6.7 |
| Esol solubility (mg/ml) | 0.0000769 |
| Esol solubility (mol/l) | 0.0000002 |
| Esol class | Poorly sol |
| Ali log s | -7.29 |
| Ali solubility (mg/ml) | 0.0000197 |
| Ali solubility (mol/l) | 5.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.77 |
| Silicos-it solubility (mg/ml) | 6.46E-08 |
| Silicos-it solubility (mol/l) | 1.69E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.65 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.014 |
| Logd | 5.187 |
| Logp | 7.076 |
| F (20%) | 0.418 |
| F (30%) | 0.956 |
| Mdck | - |
| Ppb | 99.75% |
| Vdss | 0.981 |
| Fu | 0.44% |
| Cyp1a2-inh | 0.653 |
| Cyp1a2-sub | 0.225 |
| Cyp2c19-inh | 0.659 |
| Cyp2c19-sub | 0.061 |
| Cl | 4.421 |
| T12 | 0.021 |
| H-ht | 0.059 |
| Dili | 0.932 |
| Roa | 0.164 |
| Fdamdd | 0.352 |
| Skinsen | 0.244 |
| Ec | 0.003 |
| Ei | 0.864 |
| Respiratory | 0.208 |
| Bcf | 2.325 |
| Igc50 | 5.474 |
| Lc50 | 6.493 |
| Lc50dm | 6.429 |
| Nr-ar | 0.072 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.534 |
| Nr-aromatase | 0.885 |
| Nr-er | 0.885 |
| Nr-er-lbd | 0.743 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.854 |
| Sr-atad5 | 0.139 |
| Sr-hse | 0.052 |
| Sr-mmp | 0.824 |
| Sr-p53 | 0.189 |
| Vol | 432.108 |
| Dense | 0.882 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.249 |
| Synth | 2.237 |
| Fsp3 | 0.222 |
| Mce-18 | 21 |
| Natural product-likeness | -0.703 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |